4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methyl-2H-azet-1-ium-3-ylidene)amino]pyrimidin-5-yl]ethyl]benzamide

C19H21ClN5O2+ — CID 123382834

IUPAC4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methyl-2H-azet-1-ium-3-ylidene)amino]pyrimidin-5-yl]ethyl]benzamide
SMILESCNC(=O)c1cc(CCc2cnc(N=C3C=[N+](C)C3)nc2)c(Cl)c(OC)c1
InChIInChI=1S/C19H20ClN5O2/c1-21-18(26)14-6-13(17(20)16(7-14)27-3)5-4-12-8-22-19(23-9-12)24-15-10-25(2)11-15/h6-10H,4-5,11H2,1-3H3/p+1
InChIKeyKRIRKFKDDKGMSR-UHFFFAOYSA-O
MW386.86 g/mol
LogP2.08
Rot. Bonds6

About 4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methyl-2H-azet-1-ium-3-ylidene)amino]pyrimidin-5-yl]ethyl]benzamide

4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methyl-2H-azet-1-ium-3-ylidene)amino]pyrimidin-5-yl]ethyl]benzamide (PubChem CID 123382834) has the molecular formula C19H21ClN5O2+ and a molecular weight of 386.86 g/mol. Its IUPAC name is 4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methyl-2H-azet-1-ium-3-ylidene)amino]pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methyl-2H-azet-1-ium-3-ylidene)amino]pyrimidin-5-yl]ethyl]benzamide
PubChem CID123382834
Molecular FormulaC19H21ClN5O2+
Molecular Weight386.86 g/mol
Exact Mass386.14
IUPAC Name4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methyl-2H-azet-1-ium-3-ylidene)amino]pyrimidin-5-yl]ethyl]benzamide
SMILESCNC(=O)c1cc(CCc2cnc(N=C3C=[N+](C)C3)nc2)c(Cl)c(OC)c1
InChIInChI=1S/C19H20ClN5O2/c1-21-18(26)14-6-13(17(20)16(7-14)27-3)5-4-12-8-22-19(23-9-12)24-15-10-25(2)11-15/h6-10H,4-5,11H2,1-3H3/p+1
InChIKeyKRIRKFKDDKGMSR-UHFFFAOYSA-O
XLogP2.08
TPSA79.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

US9415055, (+)2-chloro-N-[2-(4,4-difluoro-1-piperidyl)-2-(2-methylpyrimidin-5-yl)ethyl]-3-(trifluoromethoxy)benzamide
CID 73673070
US9415055, (+)2-chloro-3-(difluoromethoxy)-N-[2-(4,4-difluoro-1-piperidyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide
CID 73673191
2-chloro-N-(3-cyclopropyl-2-(2-(trifluoromethyl)pyrimidin-5-yl)propyl)-3-methoxybenzamide
CID 86716342
US9415055, (+)2-chloro-N-[2-(4,4-difluoro-1-piperidyl)-2-(2-methylpyrimidin-5-yl)ethyl]-3-methoxy-benzamide
CID 117868421
US9415055, (+)2-chloro-N-[2-(4,4-difluoro-1-piperidyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-fluoro-3-methoxy-benzamide
CID 117869029
US9415055, (+)2-chloro-3-methoxy-N-[2-morpholino-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 117869205
US9415055, (+)2-chloro-N-[2-(4,4-difluoro-1-piperidyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3-methoxy-benzamide
CID 117869525
Fanregratinib
CID 86304165
[4-[[4-(4-Chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 54580035
4-chloro-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide
CID 85469222
4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide
CID 85469278
4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
CID 85469325

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methyl-2H-azet-1-ium-3-ylidene)amino]pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methyl-2H-azet-1-ium-3-ylidene)amino]pyrimidin-5-yl]ethyl]benzamide (CID 123382834) is 4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methyl-2H-azet-1-ium-3-ylidene)amino]pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methyl-2H-azet-1-ium-3-ylidene)amino]pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methyl-2H-azet-1-ium-3-ylidene)amino]pyrimidin-5-yl]ethyl]benzamide is CNC(=O)c1cc(CCc2cnc(N=C3C=[N+](C)C3)nc2)c(Cl)c(OC)c1.
What is the InChIKey of 4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methyl-2H-azet-1-ium-3-ylidene)amino]pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is KRIRKFKDDKGMSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20ClN5O2/c1-21-18(26)14-6-13(17(20)16(7-14)27-3)5-4-12-8-22-19(23-9-12)24-15-10-25(2)11-15/h6-10H,4-5,11H2,1-3H3/p+1.
What are the key properties of 4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methyl-2H-azet-1-ium-3-ylidene)amino]pyrimidin-5-yl]ethyl]benzamide?
4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methyl-2H-azet-1-ium-3-ylidene)amino]pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 386.86 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methyl-2H-azet-1-ium-3-ylidene)amino]pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 123382834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).